ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1091999
CHEMBL1091999
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H20ClN5O

Additional synonyms for CHEMBL1091999 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5cncnc5)cc4)n1
Standard InChI InChI=1S/C26H20ClN5O/c27-23-6-2-1-5-22(23)25-13-12-24(32(25) ...
Download InChI
Standard InChI Key MNZJYJDKCYJKMU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1091999

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
453.9 453.1356 5.64 6 78.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.84 4.47 4.47 5 33 0.36

Structural Alerts

There are 1 structural alerts for CHEMBL1091999. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MNZJYJDKCYJKMU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1091999



BindingDB 50315000
IBM Patent System 51C84EE2641DC1B0777826F413906E5A
PDBe 879
PubChem 11561538
PubChem: Thomson Pharma 16663759
ZINC ZINC000035820899

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MNZJYJDKCYJKMU-UHFFFAOYSA-N spacer
spacer